[Rdkit-discuss] Ubuntu 14.04 LTS Build Post Commit 7478e3fd3bee0c20291c2b99776c40a0c7d8a955

Hi there, I’ve been building the Python RDKit modules direct from the GitHub repository recently on an Ubuntu 14.04 LTS VM (i.e. git clone https://github.com/rdkit/rdkit.git). I use the following aptitude packages for the build process: flex2.5.35-10.1ubuntu2 bison 2:3.0.2.dfsg-2

Re: [Rdkit-discuss] Ubuntu 14.04 LTS Build Post Commit 7478e3fd3bee0c20291c2b99776c40a0c7d8a955

Hi Huw, This is not directly responsive to your question, but if you're working with anaconda, it is probably easier to just build and install the RDKit using the conda-rdkit recipes here: https://github.com/rdkit/conda-rdkit The development branch there pulls from master. -greg On Fri, Nov

Re: [Rdkit-discuss] Load mol2 file with partial charges

Thanks to all of you. That was very helpful, Gaetano On 11/20/2015 12:38 AM, Stiefl, Nikolaus wrote: > Hi Gaetano > The properties of the mol2 file are stored as atom properties. Here is an > example (sorry - the only thing I have at hand right now is a benzene mol2 > file created with moe -

Re: [Rdkit-discuss] Load mol2 file with partial charges

Hi Gaetano, There is property called "_TriposPartialCharge" for each atom. To get partial charges read from mol2 just execute: [float(a.GetProp("_TriposPartialCharge")) if "_TriposPartialCharge" in a.GetPropNames() else 0.0) for a in mol.GetAtoms()] Pozdrawiam, | Best regards, Maciek

Re: [Rdkit-discuss] Load mol2 file with partial charges

Hi Gaetano The properties of the mol2 file are stored as atom properties. Here is an example (sorry - the only thing I have at hand right now is a benzene mol2 file created with moe - note the mol2 file parser was tested on corina mol2 files) Here is the file